N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C27H25F3N6O2 — CID 118887118

IUPACN-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N6O2/c1-17-3-4-22(33-26(37)19-9-21(15-31-13-19)27(28,29)30)12-23(17)18-10-24(20-14-32-35(2)16-20)34-25(11-18)36-5-7-38-8-6-36/h3-4,9-16H,5-8H2,1-2H3,(H,33,37)
InChIKeyPTEZLRAAYJQGKF-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.96
Rot. Bonds5

About N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 118887118) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID118887118
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC NameN-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N6O2/c1-17-3-4-22(33-26(37)19-9-21(15-31-13-19)27(28,29)30)12-23(17)18-10-24(20-14-32-35(2)16-20)34-25(11-18)36-5-7-38-8-6-36/h3-4,9-16H,5-8H2,1-2H3,(H,33,37)
InChIKeyPTEZLRAAYJQGKF-UHFFFAOYSA-N
XLogP4.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 118887118) is N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PTEZLRAAYJQGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-17-3-4-22(33-26(37)19-9-21(15-31-13-19)27(28,29)30)12-23(17)18-10-24(20-14-32-35(2)16-20)34-25(11-18)36-5-7-38-8-6-36/h3-4,9-16H,5-8H2,1-2H3,(H,33,37).
What are the key properties of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118887118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).